#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:18:21 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 291070 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/11/1571184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571184
loop_
_publ_author_name
'Saeed, Hassan'
'Mahmood, Qaiser'
'Yuan, Rongyan'
'Wang, Yizhou'
'Zou, Song'
'Tahir, Kainat Fatima'
'Ma, Yanping'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 High-performance polyethylene elastomers using a hybrid steric approach
 in α-diimine nickel precatalysts
;
_journal_issue                   14
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1437
_journal_page_last               1452
_journal_paper_doi               10.1039/D4PY00061G
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C86 H72 Br2 N2 Ni'
_chemical_formula_sum            'C86 H72 Br2 N2 Ni'
_chemical_formula_weight         1351.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-01-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-18 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0777(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.98915(15)
_cell_length_b                   17.36611(9)
_cell_length_c                   20.56133(13)
_cell_measurement_reflns_used    58673
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.4560
_cell_measurement_theta_min      2.2230
_cell_volume                     7039.14(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 157.00   0.50    0.33    --  103.25  61.00 150.00  134
  2  ω     87.00 144.00   0.50    0.33    --  103.25  61.00  90.00  114
  3  ω    117.00 178.00   0.50    0.33    --  103.25  15.00 -60.00  122
  4  ω     91.00 178.00   0.50    0.33    --  103.25  30.00-120.00  174
  5  ω    -11.00  27.00   0.50    0.08    --  -47.20  19.00   0.00   76
  6  ω    -23.00  27.00   0.50    0.08    --  -47.20  19.00 -90.00  100
  7  ω    -23.00  27.00   0.50    0.08    --  -47.20  19.00-150.00  100
  8  ω    -26.00  29.00   0.50    0.08    --   47.20 -19.00 -60.00  110
  9  ω     40.00  75.00   0.50    0.33    --  103.25 -61.00-120.00   70
 10  ω    -25.00  29.00   0.50    0.08    --   47.20 -19.00  60.00  108
 11  ω     36.00  90.00   0.50    0.33    --  103.25 -94.00   0.00  108
 12  ω     76.00 112.00   0.50    0.08    --   47.20-160.00  63.00   72
 13  ω     86.00 123.00   0.50    0.33    --  103.25-160.00  63.00   74
 14  ω     43.00 100.00   0.50    0.33    --  103.25 -94.00  60.00  114
 15  ω     31.00 103.00   0.50    0.33    --  103.25 -94.00  30.00  144
 16  ω     40.00  77.00   0.50    0.33    --  103.25 -94.00 -90.00   74
 17  ω     32.00 105.00   0.50    0.33    --  103.25-118.00-143.00  146
 18  ω     29.00  55.00   0.50    0.08    --   47.20-118.00-143.00   52
 19  ω     58.00  93.00   0.50    0.08    --   47.20 160.00  94.00   70
 20  ω     83.00 108.00   0.50    0.33    --  103.25 160.00  94.00   50
 21  ω     85.00 116.00   0.50    0.33    --  103.25 118.00 -57.00   62
 22  ω    -62.00 -33.00   0.50    0.33    -- -104.50  77.00 150.00   58
 23  ω    -99.00 -67.00   0.50    0.33    -- -104.50  77.00 150.00   64
 24  ω    -60.00 -35.00   0.50    0.33    -- -104.50  61.00 150.00   50
 25  ω    -67.00 -33.00   0.50    0.33    -- -104.50  61.00  60.00   68
 26  ω    -68.00 -32.00   0.50    0.33    -- -104.50  61.00 -60.00   72
 27  ω    -64.00 -33.00   0.50    0.33    -- -104.50  61.00 -90.00   62
 28  ω   -108.00 -34.00   0.50    0.33    -- -104.50 112.00 -72.41  148
 29  ω    -64.00 -38.00   0.50    0.33    -- -104.50 142.00   8.10   52
 30  ω   -122.00 -33.00   0.50    0.33    -- -104.50 141.00  83.07  178
 31  ω   -122.00 -79.00   0.50    0.33    -- -104.50 160.00  94.00   86
 32  ω    -98.00 -73.00   0.50    0.08    --  -47.20 160.00  94.00   50
 33  ω   -124.00 -98.00   0.50    0.33    -- -104.50 142.00   8.10   52
 34  ω   -109.00 -32.00   0.50    0.33    -- -104.50 118.00 -57.00  154
 35  ω   -107.00 -32.00   0.50    0.33    -- -104.50 125.00-180.00  150
 36  ω   -109.00 -64.00   0.50    0.33    -- -104.50 117.00-147.26   90
 37  ω    -91.00 -34.00   0.50    0.08    --  -47.20 118.00 -57.00  114
 38  ω   -174.00 -91.00   0.50    0.33    -- -104.50 -15.00  30.00  166
 39  ω   -174.00-135.00   0.50    0.33    -- -104.50 -64.00  68.73   78
 40  ω   -112.00 -87.00   0.50    0.33    -- -104.50 -64.00  68.73   50
 41  ω   -119.00 -25.00   0.50    0.08    --  -47.20 -77.00 -60.00  188
 42  ω   -173.00-104.00   0.50    0.33    -- -104.50 -81.00 -30.90  138
 43  ω   -118.00 -56.00   0.50    0.08    --  -47.20-160.00  63.00  124
 44  ω   -128.00-103.00   0.50    0.33    -- -104.50-160.00  63.00   50
 45  ω   -119.00 -78.00   0.50    0.08    --  -47.20-125.00 -90.00   82
 46  ω   -126.00 -92.00   0.50    0.33    -- -104.50-118.00-143.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145804000
_diffrn_orient_matrix_UB_12      -0.0417064000
_diffrn_orient_matrix_UB_13      -0.0697511000
_diffrn_orient_matrix_UB_21      -0.0761035000
_diffrn_orient_matrix_UB_22      -0.0023377000
_diffrn_orient_matrix_UB_23      -0.0097870000
_diffrn_orient_matrix_UB_31      -0.0100716000
_diffrn_orient_matrix_UB_32      0.0782390000
_diffrn_orient_matrix_UB_33      -0.0374963000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.759
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13307
_reflns_number_total             14633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4py00061g2.cif
_cod_data_source_block           tx11828c_auto
_cod_depositor_comments
'Adding full bibliography for 1571184--1571186.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571184
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C85(H85), C35(H35), C59(H59), C22(H22), C48(H48), C72(H72)
2.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C52(H52A,H52B), C86(H86A,H86B), C49(H49A,H49B), C51(H51A,
 H51B), C50(H50A,H50B), C88(H88A,H88B), C87(H87A,H87B)
2.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C21(H21), C56(H56), C19(H19), C14(H14), C61(H61), C24(H24),
 C34(H34), C65(H65), C10(H10), C64(H64), C28(H28), C71(H71), C84(H84), C8(H8),
 C5(H5), C9(H9), C41(H41), C33(H33), C30(H30), C47(H47), C37(H37), C63(H63),
 C67(H67), C32(H32), C40(H40), C80(H80), C6(H6), C62(H62), C27(H27), C83(H83),
 C70(H70), C31(H31), C78(H78), C25(H25), C69(H69), C26(H26), C81(H81), C39(H39),
  C46(H46), C68(H68), C82(H82), C43(H43), C74(H74), C77(H77), C76(H76),
 C38(H38), C45(H45), C75(H75), C44(H44)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.616
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.62220(2) 0.32496(2) 0.51009(2) 0.04652(13) Uani 1 1 d . . . . .
Br1 Br 0.80031(2) 0.44765(2) 0.57495(2) 0.04641(14) Uani 1 1 d . . . . .
Ni1 Ni 0.72102(2) 0.36903(3) 0.49557(2) 0.02962(14) Uani 1 1 d . . . . .
N2 N 0.71123(9) 0.40887(11) 0.39982(9) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.75731(9) 0.27326(10) 0.46318(9) 0.0199(3) Uani 1 1 d . . . . .
C53 C 0.85219(11) 0.20342(13) 0.54296(11) 0.0220(4) Uani 1 1 d . . . . .
C4 C 0.78358(11) 0.20370(12) 0.50079(10) 0.0205(4) Uani 1 1 d . . . . .
C58 C 0.87860(12) 0.13686(13) 0.58059(12) 0.0252(4) Uani 1 1 d . . . . .
H58 H 0.924518 0.136530 0.610690 0.030 Uiso 1 1 calc R U . . .
C1 C 0.75272(10) 0.28021(12) 0.39961(11) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.61703(11) 0.49054(13) 0.33282(11) 0.0224(4) Uani 1 1 d . . . . .
C85 C 0.66630(12) 0.13958(14) 0.45398(13) 0.0289(5) Uani 1 1 d . . . . .
H85 H 0.652913 0.193713 0.438802 0.035 Uiso 1 1 calc R U . . .
C2 C 0.72995(10) 0.35732(12) 0.36560(11) 0.0203(4) Uani 1 1 d . . . . .
C21 C 0.59375(11) 0.55980(14) 0.29920(12) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.546417 0.566661 0.276138 0.032 Uiso 1 1 calc R U . . .
C3 C 0.68702(11) 0.48169(12) 0.36686(11) 0.0205(4) Uani 1 1 d . . . . .
C56 C 0.77168(12) 0.07334(13) 0.53284(12) 0.0247(4) Uani 1 1 d . . . . .
H56 H 0.744745 0.028423 0.528747 0.030 Uiso 1 1 calc R U . . .
C18 C 0.73316(11) 0.54142(13) 0.37024(12) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.73495(11) 0.35358(15) 0.29637(12) 0.0259(4) Uani 1 1 d . . . . .
C57 C 0.83942(12) 0.07100(13) 0.57517(12) 0.0250(4) Uani 1 1 d . . . . .
C19 C 0.70701(12) 0.60958(14) 0.33425(13) 0.0268(5) Uani 1 1 d . . . . .
H19 H 0.737384 0.650186 0.334364 0.032 Uiso 1 1 calc R U . . .
C35 C 0.61020(12) 0.69263(14) 0.25742(13) 0.0296(5) Uani 1 1 d . . . . .
H35 H 0.562753 0.698797 0.257180 0.036 Uiso 1 1 calc R U . . .
C59 C 0.89760(11) 0.27235(13) 0.54431(12) 0.0237(4) Uani 1 1 d . . . . .
H59 H 0.869626 0.319528 0.542159 0.028 Uiso 1 1 calc R U . . .
C36 C 0.64916(13) 0.76323(15) 0.29371(14) 0.0321(5) Uani 1 1 d . . . . .
C60 C 0.91669(11) 0.27231(13) 0.47906(12) 0.0246(4) Uani 1 1 d . . . . .
C55 C 0.74163(11) 0.13949(13) 0.49597(11) 0.0228(4) Uani 1 1 d . . . . .
C20 C 0.63794(11) 0.61961(14) 0.29836(12) 0.0258(4) Uani 1 1 d . . . . .
C11 C 0.76595(11) 0.23052(14) 0.34795(12) 0.0256(4) Uani 1 1 d . . . . .
C23 C 0.56161(11) 0.36995(14) 0.27177(13) 0.0271(5) Uani 1 1 d . . . . .
C22 C 0.56820(11) 0.42469(13) 0.33179(12) 0.0239(4) Uani 1 1 d . . . . .
H22 H 0.589361 0.394607 0.375371 0.029 Uiso 1 1 calc R U . . .
C48 C 0.80832(11) 0.53483(14) 0.40958(13) 0.0275(5) Uani 1 1 d . . . . .
H48 H 0.817133 0.483923 0.433770 0.033 Uiso 1 1 calc R U . . .
C66 C 0.95859(12) 0.27777(14) 0.61093(12) 0.0282(5) Uani 1 1 d . . . . .
C14 C 0.72473(13) 0.40597(18) 0.24322(13) 0.0342(5) Uani 1 1 d . . . . .
H14 H 0.711224 0.457407 0.247414 0.041 Uiso 1 1 calc R U . . .
C61 C 0.93974(13) 0.20630(15) 0.45528(14) 0.0328(5) Uani 1 1 d . . . . .
H61 H 0.944506 0.159466 0.480376 0.039 Uiso 1 1 calc R U . . .
C42 C 0.60535(14) 0.68772(16) 0.18204(14) 0.0344(5) Uani 1 1 d . . . . .
C29 C 0.50235(12) 0.45799(14) 0.33518(12) 0.0259(4) Uani 1 1 d . . . . .
C73 C 0.93969(14) 0.00785(14) 0.66685(13) 0.0327(5) Uani 1 1 d . . . . .
C24 C 0.57002(13) 0.29077(15) 0.28490(15) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.576607 0.271704 0.330052 0.041 Uiso 1 1 calc R U . . .
C34 C 0.44069(12) 0.45536(15) 0.28221(14) 0.0317(5) Uani 1 1 d . . . . .
H34 H 0.436332 0.427182 0.241303 0.038 Uiso 1 1 calc R U . . .
C72 C 0.86892(13) -0.00299(14) 0.61283(13) 0.0298(5) Uani 1 1 d . . . . .
H72 H 0.838495 -0.019420 0.638532 0.036 Uiso 1 1 calc R U . . .
C7 C 0.76358(13) 0.25088(18) 0.22788(13) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.75531(11) 0.27738(15) 0.28881(12) 0.0267(5) Uani 1 1 d . . . . .
C65 C 0.91104(13) 0.33992(15) 0.44114(14) 0.0315(5) Uani 1 1 d . . . . .
H65 H 0.896787 0.385789 0.457293 0.038 Uiso 1 1 calc R U . . .
C79 C 0.86702(13) -0.06727(15) 0.56129(14) 0.0315(5) Uani 1 1 d . . . . .
C10 C 0.78408(14) 0.15480(16) 0.34619(15) 0.0349(5) Uani 1 1 d . . . . .
H10 H 0.792093 0.122414 0.385441 0.042 Uiso 1 1 calc R U . . .
C64 C 0.92568(15) 0.34192(18) 0.38051(16) 0.0403(6) Uani 1 1 d . . . . .
H64 H 0.919987 0.388328 0.354670 0.048 Uiso 1 1 calc R U . . .
C28 C 0.55076(13) 0.39612(18) 0.20465(14) 0.0355(5) Uani 1 1 d . . . . .
H28 H 0.544896 0.449619 0.194776 0.043 Uiso 1 1 calc R U . . .
C89 C 0.64649(15) 0.0886(2) 0.38847(16) 0.0425(7) Uani 1 1 d . . . . .
H89A H 0.653451 0.116157 0.349301 0.051 Uiso 1 1 calc R U . . .
H89B H 0.673087 0.040222 0.397248 0.051 Uiso 1 1 calc R U . . .
C71 C 0.95265(15) 0.31877(16) 0.66655(14) 0.0351(6) Uani 1 1 d . . . . .
H71 H 0.911124 0.343743 0.662210 0.042 Uiso 1 1 calc R U . . .
C84 C 0.84638(16) -0.14058(17) 0.57116(16) 0.0412(6) Uani 1 1 d . . . . .
H84 H 0.831664 -0.150065 0.609264 0.049 Uiso 1 1 calc R U . . .
C8 C 0.78075(16) 0.1722(2) 0.22638(16) 0.0442(7) Uani 1 1 d . . . . .
H8 H 0.785591 0.150825 0.185777 0.053 Uiso 1 1 calc R U . . .
C5 C 0.73508(16) 0.3804(2) 0.18241(15) 0.0446(7) Uani 1 1 d . . . . .
H5 H 0.729000 0.415982 0.145679 0.054 Uiso 1 1 calc R U . . .
C9 C 0.79049(16) 0.12632(19) 0.28408(17) 0.0441(7) Uani 1 1 d . . . . .
H9 H 0.801917 0.073668 0.281993 0.053 Uiso 1 1 calc R U . . .
C41 C 0.70139(15) 0.79558(17) 0.27589(17) 0.0391(6) Uani 1 1 d . . . . .
H41 H 0.712461 0.775221 0.238216 0.047 Uiso 1 1 calc R U . . .
C33 C 0.38415(13) 0.49404(18) 0.28818(17) 0.0412(6) Uani 1 1 d . . . . .
H33 H 0.342367 0.493524 0.250528 0.049 Uiso 1 1 calc R U . . .
C30 C 0.50613(14) 0.49600(18) 0.39650(15) 0.0390(6) Uani 1 1 d . . . . .
H30 H 0.547706 0.496171 0.434432 0.047 Uiso 1 1 calc R U . . .
C47 C 0.56663(16) 0.7423(2) 0.13518(17) 0.0472(7) Uani 1 1 d . . . . .
H47 H 0.544369 0.781986 0.150908 0.057 Uiso 1 1 calc R U . . .
C37 C 0.63342(18) 0.79429(18) 0.34879(17) 0.0449(7) Uani 1 1 d . . . . .
H37 H 0.597837 0.772632 0.361531 0.054 Uiso 1 1 calc R U . . .
C63 C 0.94881(16) 0.2757(2) 0.35742(16) 0.0437(6) Uani 1 1 d . . . . .
H63 H 0.959627 0.276825 0.316200 0.052 Uiso 1 1 calc R U . . .
C67 C 1.01942(15) 0.24229(19) 0.61928(16) 0.0439(7) Uani 1 1 d . . . . .
H67 H 1.024497 0.213984 0.581821 0.053 Uiso 1 1 calc R U . . .
C32 C 0.38878(14) 0.53281(19) 0.34831(18) 0.0422(6) Uani 1 1 d . . . . .
H32 H 0.350519 0.558771 0.352463 0.051 Uiso 1 1 calc R U . . .
C40 C 0.73747(17) 0.85787(19) 0.3133(2) 0.0516(8) Uani 1 1 d . . . . .
H40 H 0.773299 0.879718 0.301060 0.062 Uiso 1 1 calc R U . . .
C80 C 0.88770(15) -0.05388(16) 0.50448(15) 0.0366(6) Uani 1 1 d . . . . .
H80 H 0.900435 -0.003499 0.495716 0.044 Uiso 1 1 calc R U . . .
C52 C 0.83633(14) 0.59848(17) 0.46397(17) 0.0411(6) Uani 1 1 d . . . . .
H52A H 0.820936 0.650030 0.444279 0.049 Uiso 1 1 calc R U . . .
H52B H 0.822466 0.590216 0.504857 0.049 Uiso 1 1 calc R U . . .
C6 C 0.75356(16) 0.3062(2) 0.17423(14) 0.0437(7) Uani 1 1 d . . . . .
H6 H 0.759726 0.291549 0.132259 0.052 Uiso 1 1 calc R U . . .
C62 C 0.95581(16) 0.20873(19) 0.39495(16) 0.0423(6) Uani 1 1 d . . . . .
H62 H 0.971802 0.163536 0.379526 0.051 Uiso 1 1 calc R U . . .
C86 C 0.62005(14) 0.1112(2) 0.49325(16) 0.0411(6) Uani 1 1 d . . . . .
H86A H 0.645934 0.078516 0.532996 0.049 Uiso 1 1 calc R U . . .
H86B H 0.600918 0.155394 0.510788 0.049 Uiso 1 1 calc R U . . .
C27 C 0.54846(17) 0.3446(2) 0.15205(16) 0.0464(7) Uani 1 1 d . . . . .
H27 H 0.540394 0.363162 0.106449 0.056 Uiso 1 1 calc R U . . .
C83 C 0.8466(2) -0.20029(18) 0.5271(2) 0.0509(8) Uani 1 1 d . . . . .
H83 H 0.831153 -0.249912 0.534185 0.061 Uiso 1 1 calc R U . . .
C70 C 1.00743(19) 0.3236(2) 0.72906(16) 0.0477(8) Uani 1 1 d . . . . .
H70 H 1.002886 0.352343 0.766556 0.057 Uiso 1 1 calc R U . . .
C31 C 0.45053(17) 0.5331(2) 0.40262(17) 0.0493(8) Uani 1 1 d . . . . .
H31 H 0.454379 0.559144 0.444420 0.059 Uiso 1 1 calc R U . . .
C78 C 0.99750(16) 0.00447(18) 0.64922(17) 0.0425(6) Uani 1 1 d . . . . .
H78 H 0.993837 -0.007005 0.602894 0.051 Uiso 1 1 calc R U . . .
C25 C 0.56879(16) 0.23955(18) 0.23190(19) 0.0453(7) Uani 1 1 d . . . . .
H25 H 0.575522 0.186071 0.241544 0.054 Uiso 1 1 calc R U . . .
C69 C 1.06711(19) 0.2875(2) 0.73641(17) 0.0533(8) Uani 1 1 d . . . . .
H69 H 1.103793 0.290332 0.779135 0.064 Uiso 1 1 calc R U . . .
C26 C 0.55785(17) 0.2663(2) 0.16570(19) 0.0521(8) Uani 1 1 d . . . . .
H26 H 0.556758 0.231363 0.129755 0.063 Uiso 1 1 calc R U . . .
C81 C 0.88966(17) -0.11482(19) 0.46042(17) 0.0435(6) Uani 1 1 d . . . . .
H81 H 0.904780 -0.105872 0.422511 0.052 Uiso 1 1 calc R U . . .
C39 C 0.72198(19) 0.8880(2) 0.3674(2) 0.0575(9) Uani 1 1 d . . . . .
H39 H 0.747225 0.930232 0.392787 0.069 Uiso 1 1 calc R U . . .
C46 C 0.5604(2) 0.7390(3) 0.06589(19) 0.0603(10) Uani 1 1 d . . . . .
H46 H 0.532091 0.775109 0.034340 0.072 Uiso 1 1 calc R U . . .
C49 C 0.85410(14) 0.5416(2) 0.36589(19) 0.0462(7) Uani 1 1 d . . . . .
H49A H 0.839182 0.584164 0.331963 0.055 Uiso 1 1 calc R U . . .
H49B H 0.854677 0.493057 0.340904 0.055 Uiso 1 1 calc R U . . .
C51 C 0.91333(16) 0.5895(2) 0.4827(2) 0.0577(9) Uani 1 1 d . . . . .
H51A H 0.936168 0.639852 0.495905 0.069 Uiso 1 1 calc R U . . .
H51B H 0.931552 0.553524 0.522171 0.069 Uiso 1 1 calc R U . . .
C68 C 1.07410(18) 0.2469(2) 0.68177(19) 0.0557(9) Uani 1 1 d . . . . .
H68 H 1.115802 0.222188 0.686404 0.067 Uiso 1 1 calc R U . . .
C82 C 0.86971(18) -0.18757(18) 0.47197(18) 0.0462(7) Uani 1 1 d . . . . .
H82 H 0.871677 -0.228953 0.442499 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6386(3) 0.6325(2) 0.15684(19) 0.0606(10) Uani 1 1 d . . . . .
H43 H 0.664637 0.593868 0.187125 0.073 Uiso 1 1 calc R U . . .
C50 C 0.92491(15) 0.5588(2) 0.4208(2) 0.0578(10) Uani 1 1 d . . . . .
H50A H 0.952296 0.511063 0.432532 0.069 Uiso 1 1 calc R U . . .
H50B H 0.949544 0.596981 0.402631 0.069 Uiso 1 1 calc R U . . .
C74 C 0.9456(2) 0.0233(2) 0.73432(17) 0.0545(8) Uani 1 1 d . . . . .
H74 H 0.906259 0.025416 0.747072 0.065 Uiso 1 1 calc R U . . .
C77 C 1.06137(18) 0.0178(2) 0.6990(2) 0.0565(9) Uani 1 1 d . . . . .
H77 H 1.100958 0.015890 0.686564 0.068 Uiso 1 1 calc R U . . .
C76 C 1.0664(2) 0.0339(2) 0.7671(2) 0.0657(12) Uani 1 1 d . . . . .
H76 H 1.109599 0.043324 0.801149 0.079 Uiso 1 1 calc R U . . .
C88 C 0.57178(19) 0.0726(3) 0.3741(2) 0.0665(11) Uani 1 1 d . . . . .
H88A H 0.543684 0.115607 0.347651 0.080 Uiso 1 1 calc R U . . .
H88B H 0.557782 0.024607 0.347022 0.080 Uiso 1 1 calc R U . . .
C38 C 0.6698(2) 0.8570(2) 0.3852(2) 0.0588(9) Uani 1 1 d . . . . .
H38 H 0.658543 0.878564 0.422326 0.071 Uiso 1 1 calc R U . . .
C45 C 0.5937(3) 0.6853(3) 0.0425(2) 0.0753(13) Uani 1 1 d . . . . .
H45 H 0.588910 0.683942 -0.005173 0.090 Uiso 1 1 calc R U . . .
C75 C 1.0102(3) 0.0360(3) 0.7846(2) 0.0752(13) Uani 1 1 d . . . . .
H75 H 1.014092 0.046180 0.831234 0.090 Uiso 1 1 calc R U . . .
C44 C 0.6345(3) 0.6329(3) 0.0876(2) 0.0825(16) Uani 1 1 d . . . . .
H44 H 0.659934 0.596883 0.071742 0.099 Uiso 1 1 calc R U . . .
C87 C 0.5639(2) 0.0650(4) 0.4416(3) 0.0830(15) Uani 1 1 d . . . . .
H87A H 0.567099 0.010230 0.455567 0.100 Uiso 1 1 calc R U . . .
H87B H 0.519006 0.084915 0.439502 0.100 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Ni1 Br1 123.86(2) . . ?
N2 Ni1 Br2 116.05(5) . . ?
N2 Ni1 Br1 106.84(5) . . ?
N2 Ni1 N1 83.44(7) . . ?
N1 Ni1 Br2 102.93(6) . . ?
N1 Ni1 Br1 116.78(5) . . ?
C2 N2 Ni1 110.29(14) . . ?
C2 N2 C3 118.66(18) . . ?
C3 N2 Ni1 131.05(14) . . ?
C4 N1 Ni1 128.91(14) . . ?
C1 N1 Ni1 110.55(14) . . ?
C1 N1 C4 120.51(18) . . ?
C4 C53 C59 120.74(19) . . ?
C58 C53 C4 118.3(2) . . ?
C58 C53 C59 120.90(19) . . ?
C53 C4 N1 117.25(19) . . ?
C55 C4 N1 120.93(19) . . ?
C55 C4 C53 121.81(19) . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.7(2) . . ?
C57 C58 H58 119.2 . . ?
N1 C1 C2 117.15(18) . . ?
N1 C1 C11 135.7(2) . . ?
C11 C1 C2 107.14(18) . . ?
C21 C16 C3 118.2(2) . . ?
C21 C16 C22 121.34(19) . . ?
C3 C16 C22 120.45(19) . . ?
C55 C85 H85 107.7 . . ?
C55 C85 C89 114.3(2) . . ?
C55 C85 C86 114.9(2) . . ?
C89 C85 H85 107.7 . . ?
C86 C85 H85 107.7 . . ?
C86 C85 C89 104.1(2) . . ?
N2 C2 C1 118.24(19) . . ?
N2 C2 C13 134.7(2) . . ?
C13 C2 C1 107.09(18) . . ?
C16 C21 H21 119.1 . . ?
C16 C21 C20 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C16 C3 N2 118.06(19) . . ?
C16 C3 C18 122.0(2) . . ?
C18 C3 N2 119.91(18) . . ?
C57 C56 H56 118.8 . . ?
C57 C56 C55 122.4(2) . . ?
C55 C56 H56 118.8 . . ?
C3 C18 C48 123.12(19) . . ?
C19 C18 C3 117.3(2) . . ?
C19 C18 C48 119.6(2) . . ?
C14 C13 C2 134.2(2) . . ?
C14 C13 C12 120.0(2) . . ?
C12 C13 C2 105.9(2) . . ?
C58 C57 C72 121.9(2) . . ?
C56 C57 C58 118.4(2) . . ?
C56 C57 C72 119.6(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 118.9 . . ?
C36 C35 H35 106.4 . . ?
C36 C35 C20 111.2(2) . . ?
C36 C35 C42 112.5(2) . . ?
C20 C35 H35 106.4 . . ?
C42 C35 H35 106.4 . . ?
C42 C35 C20 113.3(2) . . ?
C53 C59 H59 106.8 . . ?
C53 C59 C60 109.56(18) . . ?
C60 C59 H59 106.8 . . ?
C66 C59 C53 113.09(19) . . ?
C66 C59 H59 106.8 . . ?
C66 C59 C60 113.40(19) . . ?
C41 C36 C35 122.5(3) . . ?
C41 C36 C37 119.2(3) . . ?
C37 C36 C35 118.3(3) . . ?
C61 C60 C59 122.4(2) . . ?
C65 C60 C59 119.6(2) . . ?
C65 C60 C61 118.0(2) . . ?
C4 C55 C85 123.0(2) . . ?
C56 C55 C4 117.3(2) . . ?
C56 C55 C85 119.7(2) . . ?
C21 C20 C35 119.8(2) . . ?
C19 C20 C21 118.4(2) . . ?
C19 C20 C35 121.8(2) . . ?
C12 C11 C1 105.7(2) . . ?
C10 C11 C1 134.9(2) . . ?
C10 C11 C12 119.4(2) . . ?
C24 C23 C22 119.0(2) . . ?
C28 C23 C22 122.4(2) . . ?
C28 C23 C24 118.5(2) . . ?
C16 C22 H22 106.8 . . ?
C23 C22 C16 110.55(19) . . ?
C23 C22 H22 106.8 . . ?
C29 C22 C16 109.25(19) . . ?
C29 C22 C23 116.25(19) . . ?
C29 C22 H22 106.8 . . ?
C18 C48 H48 108.3 . . ?
C18 C48 C52 113.8(2) . . ?
C18 C48 C49 115.5(2) . . ?
C52 C48 H48 108.3 . . ?
C49 C48 H48 108.3 . . ?
C49 C48 C52 102.2(2) . . ?
C71 C66 C59 119.1(2) . . ?
C67 C66 C59 122.9(2) . . ?
C67 C66 C71 118.0(2) . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C5 117.7(3) . . ?
C5 C14 H14 121.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 H61 119.8 . . ?
C47 C42 C35 119.0(3) . . ?
C43 C42 C35 123.6(3) . . ?
C43 C42 C47 117.4(3) . . ?
C34 C29 C22 125.0(2) . . ?
C34 C29 C30 118.4(2) . . ?
C30 C29 C22 116.7(2) . . ?
C78 C73 C72 121.7(2) . . ?
C74 C73 C72 119.0(3) . . ?
C74 C73 C78 119.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C29 C34 H34 119.7 . . ?
C29 C34 C33 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C57 C72 C73 113.0(2) . . ?
C57 C72 H72 106.8 . . ?
C57 C72 C79 110.8(2) . . ?
C73 C72 H72 106.8 . . ?
C79 C72 C73 112.4(2) . . ?
C79 C72 H72 106.8 . . ?
C12 C7 C8 116.6(3) . . ?
C12 C7 C6 116.2(3) . . ?
C8 C7 C6 127.2(3) . . ?
C13 C12 C11 114.1(2) . . ?
C7 C12 C13 122.7(2) . . ?
C7 C12 C11 123.2(2) . . ?
C60 C65 H65 119.2 . . ?
C64 C65 C60 121.6(3) . . ?
C64 C65 H65 119.2 . . ?
C84 C79 C72 120.3(3) . . ?
C84 C79 C80 118.6(3) . . ?
C80 C79 C72 121.0(2) . . ?
C11 C10 H10 121.0 . . ?
C11 C10 C9 118.1(3) . . ?
C9 C10 H10 121.0 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C85 C89 H89A 111.2 . . ?
C85 C89 H89B 111.2 . . ?
H89A C89 H89B 109.1 . . ?
C88 C89 C85 103.0(3) . . ?
C88 C89 H89A 111.2 . . ?
C88 C89 H89B 111.2 . . ?
C66 C71 H71 119.7 . . ?
C66 C71 C70 120.6(3) . . ?
C70 C71 H71 119.7 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.6(3) . . ?
C83 C84 H84 119.2 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C14 C5 H5 118.7 . . ?
C6 C5 C14 122.7(3) . . ?
C6 C5 H5 118.7 . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.7(3) . . ?
C8 C9 H9 118.7 . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C64 C63 H63 120.4 . . ?
C62 C63 C64 119.3(3) . . ?
C62 C63 H63 120.4 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.5(3) . . ?
C68 C67 H67 119.3 . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.7(3) . . ?
C31 C32 H32 120.7 . . ?
C41 C40 H40 119.6 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.6 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0(3) . . ?
C81 C80 H80 120.0 . . ?
C48 C52 H52A 111.3 . . ?
C48 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C51 C52 C48 102.5(2) . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.9(3) . . ?
C63 C62 H62 119.6 . . ?
C85 C86 H86A 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
C87 C86 C85 106.2(3) . . ?
C87 C86 H86A 110.5 . . ?
C87 C86 H86B 110.5 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C84 C83 H83 120.1 . . ?
C84 C83 C82 119.8(3) . . ?
C82 C83 H83 120.1 . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.5(3) . . ?
C69 C70 H70 119.8 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C73 C78 H78 119.7 . . ?
C73 C78 C77 120.6(3) . . ?
C77 C78 H78 119.7 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C70 C69 H69 120.1 . . ?
C70 C69 C68 119.8(3) . . ?
C68 C69 H69 120.1 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(3) . . ?
C82 C81 H81 119.9 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
C48 C49 C50 103.0(3) . . ?
H49A C49 H49B 109.1 . . ?
C50 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C50 C51 C52 106.9(3) . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C83 C82 H82 120.1 . . ?
C81 C82 C83 119.8(3) . . ?
C81 C82 H82 120.1 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
C49 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
C51 C50 C49 107.2(3) . . ?
C51 C50 H50A 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.1(4) . . ?
C75 C74 H74 120.0 . . ?
C78 C77 H77 120.3 . . ?
C76 C77 C78 119.4(4) . . ?
C76 C77 H77 120.3 . . ?
C77 C76 H76 119.9 . . ?
C75 C76 C77 120.1(3) . . ?
C75 C76 H76 119.9 . . ?
C89 C88 H88A 110.5 . . ?
C89 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
C87 C88 C89 106.2(3) . . ?
C87 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 H75 119.7 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C86 C87 H87A 110.2 . . ?
C86 C87 H87B 110.2 . . ?
C88 C87 C86 107.7(3) . . ?
C88 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni1 2.3242(6) . ?
Br1 Ni1 2.3307(5) . ?
Ni1 N2 2.0295(19) . ?
Ni1 N1 2.0343(18) . ?
N2 C2 1.281(3) . ?
N2 C3 1.442(3) . ?
N1 C4 1.438(3) . ?
N1 C1 1.283(3) . ?
C53 C4 1.403(3) . ?
C53 C58 1.396(3) . ?
C53 C59 1.524(3) . ?
C4 C55 1.403(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.391(3) . ?
C1 C2 1.510(3) . ?
C1 C11 1.467(3) . ?
C16 C21 1.390(3) . ?
C16 C3 1.402(3) . ?
C16 C22 1.531(3) . ?
C85 H85 1.0000 . ?
C85 C55 1.519(3) . ?
C85 C89 1.545(4) . ?
C85 C86 1.541(4) . ?
C2 C13 1.464(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.397(3) . ?
C3 C18 1.404(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(3) . ?
C56 C55 1.402(3) . ?
C18 C19 1.404(3) . ?
C18 C48 1.510(3) . ?
C13 C14 1.381(4) . ?
C13 C12 1.415(4) . ?
C57 C72 1.518(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(4) . ?
C35 C20 1.523(3) . ?
C35 C42 1.520(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.526(3) . ?
C59 C66 1.523(3) . ?
C36 C41 1.388(4) . ?
C36 C37 1.393(4) . ?
C60 C61 1.396(3) . ?
C60 C65 1.392(3) . ?
C11 C12 1.416(3) . ?
C11 C10 1.373(4) . ?
C23 C22 1.526(3) . ?
C23 C24 1.401(4) . ?
C23 C28 1.395(4) . ?
C22 H22 1.0000 . ?
C22 C29 1.522(3) . ?
C48 H48 1.0000 . ?
C48 C52 1.538(4) . ?
C48 C49 1.529(4) . ?
C66 C71 1.389(4) . ?
C66 C67 1.374(4) . ?
C14 H14 0.9500 . ?
C14 C5 1.412(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(4) . ?
C42 C47 1.396(4) . ?
C42 C43 1.387(5) . ?
C29 C34 1.377(3) . ?
C29 C30 1.401(4) . ?
C73 C72 1.531(4) . ?
C73 C78 1.382(4) . ?
C73 C74 1.376(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.405(4) . ?
C72 H72 1.0000 . ?
C72 C79 1.530(4) . ?
C7 C12 1.400(3) . ?
C7 C8 1.417(5) . ?
C7 C6 1.422(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.383(4) . ?
C79 C84 1.382(4) . ?
C79 C80 1.398(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.418(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C88 1.518(4) . ?
C71 H71 0.9500 . ?
C71 C70 1.402(4) . ?
C84 H84 0.9500 . ?
C84 C83 1.379(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(5) . ?
C9 H9 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.391(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.376(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.401(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.403(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.535(4) . ?
C6 H6 0.9500 . ?
C62 H62 0.9500 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.517(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.390(6) . ?
C83 H83 0.9500 . ?
C83 C82 1.394(5) . ?
C70 H70 0.9500 . ?
C70 C69 1.362(6) . ?
C31 H31 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.399(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.376(6) . ?
C26 H26 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.377(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.349(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.556(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.475(7) . ?
C68 H68 0.9500 . ?
C82 H82 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.397(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C74 H74 0.9500 . ?
C74 C75 1.412(6) . ?
C77 H77 0.9500 . ?
C77 C76 1.396(7) . ?
C76 H76 0.9500 . ?
C76 C75 1.347(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.458(7) . ?
C38 H38 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.370(7) . ?
C75 H75 0.9500 . ?
C44 H44 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2 C2 C1 1.5(2) . . . . ?
Ni1 N2 C2 C13 -178.9(2) . . . . ?
Ni1 N2 C3 C16 -85.9(2) . . . . ?
Ni1 N2 C3 C18 93.3(2) . . . . ?
Ni1 N1 C4 C53 -84.5(2) . . . . ?
Ni1 N1 C4 C55 94.6(2) . . . . ?
Ni1 N1 C1 C2 6.4(2) . . . . ?
Ni1 N1 C1 C11 -175.4(2) . . . . ?
N2 C2 C13 C14 4.2(5) . . . . ?
N2 C2 C13 C12 -176.2(2) . . . . ?
N2 C3 C18 C19 176.9(2) . . . . ?
N2 C3 C18 C48 -2.4(3) . . . . ?
N1 C4 C55 C85 -2.6(3) . . . . ?
N1 C4 C55 C56 178.34(19) . . . . ?
N1 C1 C2 N2 -5.7(3) . . . . ?
N1 C1 C2 C13 174.63(19) . . . . ?
N1 C1 C11 C12 -175.2(2) . . . . ?
N1 C1 C11 C10 5.6(5) . . . . ?
C53 C4 C55 C85 176.5(2) . . . . ?
C53 C4 C55 C56 -2.6(3) . . . . ?
C53 C58 C57 C56 -2.3(4) . . . . ?
C53 C58 C57 C72 176.5(2) . . . . ?
C53 C59 C60 C61 -47.2(3) . . . . ?
C53 C59 C60 C65 132.6(2) . . . . ?
C53 C59 C66 C71 -89.6(3) . . . . ?
C53 C59 C66 C67 88.9(3) . . . . ?
C4 N1 C1 C2 -175.21(18) . . . . ?
C4 N1 C1 C11 3.1(4) . . . . ?
C4 C53 C58 C57 2.3(3) . . . . ?
C4 C53 C59 C60 -76.4(3) . . . . ?
C4 C53 C59 C66 156.1(2) . . . . ?
C58 C53 C4 N1 179.25(19) . . . . ?
C58 C53 C4 C55 0.2(3) . . . . ?
C58 C53 C59 C60 100.0(2) . . . . ?
C58 C53 C59 C66 -27.5(3) . . . . ?
C58 C57 C72 C73 11.6(3) . . . . ?
C58 C57 C72 C79 -115.5(3) . . . . ?
C1 N1 C4 C53 97.5(2) . . . . ?
C1 N1 C4 C55 -83.5(3) . . . . ?
C1 C2 C13 C14 -176.2(3) . . . . ?
C1 C2 C13 C12 3.4(2) . . . . ?
C1 C11 C12 C13 -1.1(3) . . . . ?
C1 C11 C12 C7 179.4(2) . . . . ?
C1 C11 C10 C9 178.2(3) . . . . ?
C16 C21 C20 C19 -2.0(4) . . . . ?
C16 C21 C20 C35 176.6(2) . . . . ?
C16 C3 C18 C19 -3.9(3) . . . . ?
C16 C3 C18 C48 176.8(2) . . . . ?
C16 C22 C29 C34 112.0(3) . . . . ?
C16 C22 C29 C30 -66.0(3) . . . . ?
C85 C89 C88 C87 -36.2(5) . . . . ?
C85 C86 C87 C88 -5.9(6) . . . . ?
C2 N2 C3 C16 93.2(2) . . . . ?
C2 N2 C3 C18 -87.6(3) . . . . ?
C2 C1 C11 C12 3.1(2) . . . . ?
C2 C1 C11 C10 -176.1(3) . . . . ?
C2 C13 C14 C5 179.8(3) . . . . ?
C2 C13 C12 C11 -1.5(3) . . . . ?
C2 C13 C12 C7 178.0(2) . . . . ?
C21 C16 C3 N2 -178.1(2) . . . . ?
C21 C16 C3 C18 2.7(3) . . . . ?
C21 C16 C22 C23 92.5(3) . . . . ?
C21 C16 C22 C29 -36.6(3) . . . . ?
C3 N2 C2 C1 -177.74(18) . . . . ?
C3 N2 C2 C13 1.8(4) . . . . ?
C3 C16 C21 C20 0.3(4) . . . . ?
C3 C16 C22 C23 -86.2(2) . . . . ?
C3 C16 C22 C29 144.7(2) . . . . ?
C3 C18 C19 C20 2.2(4) . . . . ?
C3 C18 C48 C52 -124.2(3) . . . . ?
C3 C18 C48 C49 118.0(3) . . . . ?
C56 C57 C72 C73 -169.7(2) . . . . ?
C56 C57 C72 C79 63.2(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C20 C35 -177.9(2) . . . . ?
C18 C48 C52 C51 -167.2(3) . . . . ?
C18 C48 C49 C50 162.7(2) . . . . ?
C13 C14 C5 C6 1.1(4) . . . . ?
C57 C56 C55 C4 2.7(3) . . . . ?
C57 C56 C55 C85 -176.4(2) . . . . ?
C57 C72 C79 C84 -136.1(3) . . . . ?
C57 C72 C79 C80 45.6(3) . . . . ?
C19 C18 C48 C52 56.5(3) . . . . ?
C19 C18 C48 C49 -61.3(3) . . . . ?
C35 C36 C41 C40 -176.8(3) . . . . ?
C35 C36 C37 C38 177.4(3) . . . . ?
C35 C42 C47 C46 -179.2(3) . . . . ?
C35 C42 C43 C44 -177.3(4) . . . . ?
C59 C53 C4 N1 -4.2(3) . . . . ?
C59 C53 C4 C55 176.7(2) . . . . ?
C59 C53 C58 C57 -174.1(2) . . . . ?
C59 C60 C61 C62 179.2(2) . . . . ?
C59 C60 C65 C64 -177.9(2) . . . . ?
C59 C66 C71 C70 178.8(3) . . . . ?
C59 C66 C67 C68 -178.5(3) . . . . ?
C36 C35 C20 C21 144.9(2) . . . . ?
C36 C35 C20 C19 -36.6(3) . . . . ?
C36 C35 C42 C47 -67.7(3) . . . . ?
C36 C35 C42 C43 110.9(4) . . . . ?
C36 C41 C40 C39 -0.3(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C60 C59 C66 C71 144.9(2) . . . . ?
C60 C59 C66 C67 -36.6(3) . . . . ?
C60 C61 C62 C63 -0.5(5) . . . . ?
C60 C65 C64 C63 -2.1(4) . . . . ?
C55 C85 C89 C88 157.7(3) . . . . ?
C55 C85 C86 C87 -142.1(3) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C55 C56 C57 C72 -179.1(2) . . . . ?
C20 C35 C36 C41 97.5(3) . . . . ?
C20 C35 C36 C37 -79.8(3) . . . . ?
C20 C35 C42 C47 165.1(3) . . . . ?
C20 C35 C42 C43 -16.3(4) . . . . ?
C11 C1 C2 N2 175.58(19) . . . . ?
C11 C1 C2 C13 -4.1(2) . . . . ?
C11 C10 C9 C8 1.5(5) . . . . ?
C23 C22 C29 C34 -13.9(3) . . . . ?
C23 C22 C29 C30 168.1(2) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C23 C28 C27 C26 -0.9(5) . . . . ?
C22 C16 C21 C20 -178.4(2) . . . . ?
C22 C16 C3 N2 0.7(3) . . . . ?
C22 C16 C3 C18 -178.5(2) . . . . ?
C22 C23 C24 C25 -175.7(2) . . . . ?
C22 C23 C28 C27 176.7(2) . . . . ?
C22 C29 C34 C33 -174.1(3) . . . . ?
C22 C29 C30 C31 175.0(3) . . . . ?
C48 C18 C19 C20 -178.5(2) . . . . ?
C48 C52 C51 C50 29.3(4) . . . . ?
C48 C49 C50 C51 -21.0(4) . . . . ?
C66 C59 C60 C61 80.2(3) . . . . ?
C66 C59 C60 C65 -100.0(2) . . . . ?
C66 C71 C70 C69 -0.7(5) . . . . ?
C66 C67 C68 C69 0.3(6) . . . . ?
C14 C13 C12 C11 178.2(2) . . . . ?
C14 C13 C12 C7 -2.3(4) . . . . ?
C14 C5 C6 C7 -0.3(5) . . . . ?
C61 C60 C65 C64 1.9(4) . . . . ?
C42 C35 C36 C41 -30.8(3) . . . . ?
C42 C35 C36 C37 151.9(2) . . . . ?
C42 C35 C20 C21 -87.3(3) . . . . ?
C42 C35 C20 C19 91.3(3) . . . . ?
C42 C47 C46 C45 -2.9(6) . . . . ?
C42 C43 C44 C45 -4.2(9) . . . . ?
C29 C34 C33 C32 -2.6(5) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C73 C72 C79 C84 96.4(3) . . . . ?
C73 C72 C79 C80 -81.8(3) . . . . ?
C73 C78 C77 C76 0.6(5) . . . . ?
C73 C74 C75 C76 0.6(7) . . . . ?
C24 C23 C22 C16 129.5(2) . . . . ?
C24 C23 C22 C29 -105.2(2) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C34 C29 C30 C31 -3.1(5) . . . . ?
C34 C33 C32 C31 0.3(5) . . . . ?
C72 C73 C78 C77 177.3(3) . . . . ?
C72 C73 C74 C75 -177.9(4) . . . . ?
C72 C79 C84 C83 -177.5(3) . . . . ?
C72 C79 C80 C81 175.9(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C12 C13 C14 C5 0.2(4) . . . . ?
C12 C11 C10 C9 -0.9(4) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
C12 C7 C6 C5 -1.7(4) . . . . ?
C65 C60 C61 C62 -0.6(4) . . . . ?
C65 C64 C63 C62 1.0(5) . . . . ?
C79 C84 C83 C82 1.6(5) . . . . ?
C79 C80 C81 C82 1.5(5) . . . . ?
C10 C11 C12 C13 178.3(2) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C64 C63 C62 C61 0.4(5) . . . . ?
C28 C23 C22 C16 -47.3(3) . . . . ?
C28 C23 C22 C29 78.0(3) . . . . ?
C28 C23 C24 C25 1.2(4) . . . . ?
C28 C27 C26 C25 0.7(5) . . . . ?
C89 C85 C55 C4 110.5(3) . . . . ?
C89 C85 C55 C56 -70.4(3) . . . . ?
C89 C85 C86 C87 -16.3(4) . . . . ?
C89 C88 C87 C86 26.4(6) . . . . ?
C71 C66 C67 C68 0.0(5) . . . . ?
C71 C70 C69 C68 1.0(6) . . . . ?
C84 C79 C80 C81 -2.4(4) . . . . ?
C84 C83 C82 C81 -2.5(5) . . . . ?
C8 C7 C12 C13 -176.8(2) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
C8 C7 C6 C5 178.1(3) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
C41 C40 C39 C38 -0.5(5) . . . . ?
C33 C32 C31 C30 0.5(6) . . . . ?
C30 C29 C34 C33 3.9(4) . . . . ?
C47 C42 C43 C44 1.4(7) . . . . ?
C47 C46 C45 C44 0.1(8) . . . . ?
C37 C36 C41 C40 0.5(4) . . . . ?
C67 C66 C71 C70 0.2(4) . . . . ?
C40 C39 C38 C37 1.1(6) . . . . ?
C80 C79 C84 C83 0.8(5) . . . . ?
C80 C81 C82 C83 0.9(5) . . . . ?
C52 C48 C49 C50 38.6(3) . . . . ?
C52 C51 C50 C49 -5.2(4) . . . . ?
C6 C7 C12 C13 3.0(4) . . . . ?
C6 C7 C12 C11 -177.5(2) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C86 C85 C55 C4 -129.2(3) . . . . ?
C86 C85 C55 C56 49.9(3) . . . . ?
C86 C85 C89 C88 31.5(3) . . . . ?
C70 C69 C68 C67 -0.8(6) . . . . ?
C78 C73 C72 C57 -85.5(3) . . . . ?
C78 C73 C72 C79 40.8(3) . . . . ?
C78 C73 C74 C75 0.4(5) . . . . ?
C78 C77 C76 C75 0.4(6) . . . . ?
C46 C45 C44 C43 3.4(9) . . . . ?
C49 C48 C52 C51 -41.9(3) . . . . ?
C43 C42 C47 C46 2.1(5) . . . . ?
C74 C73 C72 C57 92.8(3) . . . . ?
C74 C73 C72 C79 -140.9(3) . . . . ?
C74 C73 C78 C77 -1.0(5) . . . . ?
C77 C76 C75 C74 -1.0(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.273 0.170 0.910 184.7 39.1 '1 dichloromethane'
2 0.273 0.330 0.410 184.7 41.2 '1 dichloromethane'
3 0.727 0.670 0.590 184.7 38.2 '1 dichloromethane'
4 0.727 0.830 0.090 184.7 40.3 '1 dichloromethane'
